6-[2-chloro-4-(furan-2-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one — IUPAC name, SMILES, InChIKey & properties

Name: 6-[2-chloro-4-(furan-2-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 6-[2-chloro-4-(furan-2-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

6-[2-chloro-4-(furan-2-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 158638273) has the molecular formula C87H81Cl3F3N21O5S and a molecular weight of 1696.17 g/mol. Its IUPAC name is 6-[2-chloro-4-(furan-2-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name	6-[2-chloro-4-(furan-2-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID	158638273
Molecular Formula	C87H81Cl3F3N21O5S
Molecular Weight	1696.17 g/mol
Exact Mass	1693.55
IUPAC Name	6-[2-chloro-4-(furan-2-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILES	CCn1c(=O)c(-c2ccc(-c3ccco3)cc2Cl)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.CCn1c(=O)c(-c2ccc(-c3cncs3)cc2Cl)cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc21.CCn1c(=O)c(-c2ccc(-c3noc(C(F)(F)F)n3)cc2Cl)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
InChI	InChI=1S/C30H29ClN6O2.C29H26ClF3N8O2.C28H26ClN7OS/c1-3-37-28-21(17-25(29(37)38)24-11-6-20(18-26(24)31)27-5-4-16-39-27)19-32-30(34-28)33-22-7-9-23(10-8-22)36-14-12-35(2)13-15-36;1-3-41-25-18(16-34-28(37-25)35-19-5-7-20(8-6-19)40-12-10-39(2)11-13-40)14-22(26(41)42)21-9-4-17(15-23(21)30)24-36-27(43-38-24)29(31,32)33;1-2-36-26-19(13-23(27(36)37)22-8-3-18(14-24(22)29)25-16-31-17-38-25)15-32-28(34-26)33-20-4-6-21(7-5-20)35-11-9-30-10-12-35/h4-11,16-19H,3,12-15H2,1-2H3,(H,32,33,34);4-9,14-16H,3,10-13H2,1-2H3,(H,34,35,37);3-8,13-17,30H,2,9-12H2,1H3,(H,32,33,34)
InChIKey	IAAVGRIBCRLPEG-UHFFFAOYSA-N
XLogP	16.99
TPSA	272.61 Å²
H-Bond Donors	4
H-Bond Acceptors	27
Rotatable Bonds	18
Heavy Atoms	120
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1696.17
LogP ≤ 5	16.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 6-[2-chloro-4-(furan-2-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-4-(furan-2-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-[2-chloro-4-(furan-2-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 158638273) is 6-[2-chloro-4-(furan-2-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-[2-chloro-4-(furan-2-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-[2-chloro-4-(furan-2-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is CCn1c(=O)c(-c2ccc(-c3ccco3)cc2Cl)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.CCn1c(=O)c(-c2ccc(-c3cncs3)cc2Cl)cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc21.CCn1c(=O)c(-c2ccc(-c3noc(C(F)(F)F)n3)cc2Cl)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.

What is the InChIKey of 6-[2-chloro-4-(furan-2-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is IAAVGRIBCRLPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN6O2.C29H26ClF3N8O2.C28H26ClN7OS/c1-3-37-28-21(17-25(29(37)38)24-11-6-20(18-26(24)31)27-5-4-16-39-27)19-32-30(34-28)33-22-7-9-23(10-8-22)36-14-12-35(2)13-15-36;1-3-41-25-18(16-34-28(37-25)35-19-5-7-20(8-6-19)40-12-10-39(2)11-13-40)14-22(26(41)42)21-9-4-17(15-23(21)30)24-36-27(43-38-24)29(31,32)33;1-2-36-26-19(13-23(27(36)37)22-8-3-18(14-24(22)29)25-16-31-17-38-25)15-32-28(34-26)33-20-4-6-21(7-5-20)35-11-9-30-10-12-35/h4-11,16-19H,3,12-15H2,1-2H3,(H,32,33,34);4-9,14-16H,3,10-13H2,1-2H3,(H,34,35,37);3-8,13-17,30H,2,9-12H2,1H3,(H,32,33,34).

What are the key properties of 6-[2-chloro-4-(furan-2-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

Where does this data come from?

All data for 6-[2-chloro-4-(furan-2-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 158638273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).